5-[3-[4-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxamide

C29H30F3N5O3 — CID 164915161

About 5-[3-[4-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxamide

5-[3-[4-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 164915161) has the molecular formula C29H30F3N5O3 and a molecular weight of 553.59 g/mol. Its IUPAC name is 5-[3-[4-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[4-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxamide
• PubChem CID: 164915161
• Molecular Formula: C29H30F3N5O3
• Molecular Weight: 553.59 g/mol
• Exact Mass: 553.23
• IUPAC Name: 5-[3-[4-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxamide
• SMILES: NC(=O)c1ccc2c(c1)nc(N1CC(OCCCCNCc3cc(CO)cc(C(F)(F)F)c3)C1)c1ccncc12
• InChI: InChI=1S/C29H30F3N5O3/c30-29(31,32)21-10-18(9-19(11-21)17-38)13-34-6-1-2-8-40-22-15-37(16-22)28-24-5-7-35-14-25(24)23-4-3-20(27(33)39)12-26(23)36-28/h3-5,7,9-12,14,22,34,38H,1-2,6,8,13,15-17H2,(H2,33,39)
• InChIKey: LRCUOTROWBXXMI-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.59
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxamide?

The IUPAC name of 5-[3-[4-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxamide (CID 164915161) is 5-[3-[4-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxamide.

What is the SMILES notation for 5-[3-[4-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxamide?

The canonical SMILES for 5-[3-[4-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxamide is NC(=O)c1ccc2c(c1)nc(N1CC(OCCCCNCc3cc(CO)cc(C(F)(F)F)c3)C1)c1ccncc12.

What is the InChIKey of 5-[3-[4-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxamide?

The InChIKey is LRCUOTROWBXXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O3/c30-29(31,32)21-10-18(9-19(11-21)17-38)13-34-6-1-2-8-40-22-15-37(16-22)28-24-5-7-35-14-25(24)23-4-3-20(27(33)39)12-26(23)36-28/h3-5,7,9-12,14,22,34,38H,1-2,6,8,13,15-17H2,(H2,33,39).

What are the key properties of 5-[3-[4-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxamide?

5-[3-[4-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 553.59 g/mol, XLogP of 4.17, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 164915161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).